(2S)-hexan-2-ol

• ChemBase ID: 142671
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCC[C@H](C)O
• Canonical SMILES: CCCC[C@@H](O)C
• InChI: InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: QNVRIHYSUZMSGM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-hexan-2-ol
• IUPAC Traditional name: (2S)-hexan-2-ol
• Synonyms: (S)-(+)-2-Hexanol; (S)-(+)-2-己醇

Database IDs

• CAS Number: 52019-78-0
• MDL Number: MFCD00065955
• Beilstein Number: 1718997
• PubChem SID: 162236897; 24877588; 24884090
• PubChem CID: 638097

CALCULATED PROPERTIES

• Acid pKa: 17.683067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6664656
• LogD (pH = 7.4): 1.6664656
• Log P: 1.6664656
• Molar Refractivity: 31.1547 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 0.818 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415; n20/D 1.415(lit.)
• Optical Rotation: [α]20/D +10.5±0.5°, neat; [α]20/D +12°, neat

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38; 10-22-36/37/38-51/53
• Safety Statements: 16-26-36; 26-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H301-H315-H319-H335; H226-H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC); 98%
• Grade: produced by BASF; puriss.
• Optical Purity: ee: ≥97.5%
• Linear Formula: CH3(CH2)3CH(OH)CH3

DETAILS

Sigma Aldrich - 655236

Packaging
1 g in glass bottle

Sigma Aldrich - 727059

Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 52847

Application
Used in the preparation of key intermediates for model studies in the total synthesis of antivirally active glycolipid cycloviracin B1.1